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Ion Pairing: From Water Clusters to the Aqueous Bulk

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    0473069 - ÚOCHB 2017 US eng J - Journal Article
    Jungwirth, Pavel
    Ion Pairing: From Water Clusters to the Aqueous Bulk.
    Journal of Physical Chemistry B. Roč. 118, č. 35 (2014), s. 10333-10334. ISSN 1520-6106. E-ISSN 1520-5207
    Institutional support: RVO:61388963
    Keywords : Hofmeister series * side chains * dynamics
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.302, year: 2014

    Molecular dynamics simulations with simple force fields tend to overestimate ion pairing, and the results are very sensitive to the interaction parameters. The situation can be improved significantly by careful force field parametrization.
    Permanent Link: http://hdl.handle.net/11104/0270238

     
     
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